Chemoinformaics analysis of Cyanocobalamine
Molecular Weight | 1355.39 | nRot | 26 |
Heavy Atom Molecular Weight | 1266.68 | nRig | 50 |
Exact Molecular Weight | 1354.57 | nRing | 8 |
Solubility: LogS | -2.891 | nHRing | 7 |
Solubility: LogP | 0.58 | No. of Aliphatic Rings | 6 |
Acid Count | 3 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 181 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 93 | No. of Aromatic Carbocycles | 1 |
nHetero | 30 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 8 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 88 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 63 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 14 | No. of Arom Atom | 9 |
No. of Oxygen atom | 14 | No. of Arom Bond | 10 |
nHA | 20 | APOL | 201.646 |
nHD | 9 | BPOL | 114.272 |
QED | 0.061 |
Synth | 8.255 |
Natural Product Likeliness | 0.427 |
NR-PPAR-gamma | 0.982 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.993 |
Pgp-sub | 0.966 |
HIA | 0.015 |
CACO-2 | -5.161 |
MDCK | 0.00000677 |
BBB | 0.976 |
PPB | 0.948912 |
VDSS | 0.383 |
FU | 0.0564482 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.018 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.023 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.046 |
CYP3a4-inh | 0.285 |
CYP3a4-sub | 0.367 |
CL | 1.448 |
T12 | 0.029 |
hERG | 0.046 |
Ames | 0.022 |
ROA | 0.974 |
SkinSen | 0.008 |
Carcinogencity | 0.97 |
EI | 0.001 |
Respiratory | 0.497 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.584055 |